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CaGaSn5

Alexandria ALEX

Alex-ID: agm005751995 · 空间群: Imma (#74)

基础信息

化学式
CaGaSn5
Alex-ID
agm005751995
元素数
3
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
392.14
ų
晶胞参数 a
6.4001
Å
晶胞参数 b
8.6193
Å
晶胞参数 c
8.8826
Å
α 角
119.02
°
β 角
110.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaGaSn5
Ca
2.00 · 14.3%
Ga
2.00 · 14.3%
Sn
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1115
eV/atom
形成能
-0.1175
eV/atom
校正后总能量
-51.7355
eV
原始总能量
-51.7355
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
6.0083
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_820_spg74

分解产物

CaSn3 CaGa4 Sn

计算时间

2023-07-13 22:43:40.405263

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751995).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005751995
data_agm005751995
_cell_length_a     6.40015
_cell_length_b     8.61930
_cell_length_c     8.88264
_cell_angle_alpha  119.02405
_cell_angle_beta   110.63174
_cell_angle_gamma  90.00000
_cell_volume       392.14360
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.75000 0.29464 0.50000 1.00000
  Ca2 Ca 0.25000 0.70536 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.66330 0.66483 0.82687 1.00000
  Sn2 Sn 0.38496 0.88243 0.26442 1.00000
  Sn3 Sn 0.16330 0.66204 0.82687 1.00000
  Sn4 Sn 0.75000 0.71929 0.50000 1.00000
  Sn5 Sn 0.11504 0.11802 0.73558 1.00000
  Sn6 Sn 0.88496 0.88198 0.26442 1.00000
  Sn7 Sn 0.25000 0.28071 0.50000 1.00000
  Sn8 Sn 0.83670 0.33796 0.17313 1.00000
  Sn9 Sn 0.61504 0.11757 0.73558 1.00000
  Sn10 Sn 0.33670 0.33517 0.17313 1.00000
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